In article <3svj8t$ao7 at moonbeam.aecom.yu.edu>, puius at telico.bioc.aecom.yu.edu (Puius) writes:
|> Dear netters,
|> Anybody out there have either
|> a) A good file for distance constraints in a deoxy,
|> unliganded heme suitable for use in TNT?
|> OR
|> b) A suggestion as to a really well-refined structure where I can
|> pull out reliable values for angles and/or distances (to build my own)?
|>|> TNT comes with a carbonmonoxy-heme that I stick any ligand on to, but
|> the domed porphyrin of the deoxy-heme has different Fe-N bonds.
|>|> Many thanks,
|> Yoram
|> --
|> _____________________________________________________________________________
|> Yoram A. Puius Albert Einstein College of Medicine
|>puius at telico.bioc.aecom.yu.edu Department of Biochemistry
|> M.D.-Ph.D. Class of 1999 [?] Bronx, NY 10461
|> _____________________________________________________________________________
|> I thought I could show up at a job interview and say, "I wanna figure out
|> how the world works. Can you start me out at sixty thou a year, with
|> perks?" It just doesn't work that way. There is no interface between
|> curiosity and greed. - Ian Shoales
|> _____________________________________________________________________________
re. b) -> I have a collection of HETERO entities which may contain
what you are looking for. It can be ftp-ed from
rigel.bmc.uu.se, directory pub/heteros, file hetero.pdb.Z
(see the latest CCP4 Newsletter for a description).
re. a) -> I have programs to generate dictionary files for O and
X-PLOR; if similar files for TNT (or any other refinement
program, e.g. SHELX) are not too complicated, I would be
willing to provide such functionality as well. In that
case I need a description of the format such files are
to be in and perhaps an example file. E-mail me directly
at gerard at xray.bmc.uu.se (the X-PLOR and O dictionary
programs can be ftp-ed from the same place, but please
check the README file before you download; also, these
programs are discussed in the latest CCP4 Newsletter).
--Gerard Kleywegt
Uppsala